1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone

C18H21F3N2O3 — CID 7187974

IUPAC1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C2CC[C@@H](C)C[C@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O3/c1-11-7-8-14-13(9-11)17(25,18(19,20)21)23(22-14)16(24)10-26-15-6-4-3-5-12(15)2/h3-6,11,13,25H,7-10H2,1-2H3/t11-,13-,17+/m1/s1
InChIKeyVWGIIEAFHBXIDR-NDGTYSDOSA-N
MW370.37 g/mol
LogP3.26
Rot. Bonds3

About 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone

1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 7187974) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone
PubChem CID7187974
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C2CC[C@@H](C)C[C@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O3/c1-11-7-8-14-13(9-11)17(25,18(19,20)21)23(22-14)16(24)10-26-15-6-4-3-5-12(15)2/h3-6,11,13,25H,7-10H2,1-2H3/t11-,13-,17+/m1/s1
InChIKeyVWGIIEAFHBXIDR-NDGTYSDOSA-N
XLogP3.26
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 6549466
1-[(3R,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 99735832
ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126061763
1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 92902938
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 126366364
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 2916993
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 7111560
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 1166337
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 1321949
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
CID 124834685
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone (CID 7187974) is 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1N=C2CC[C@@H](C)C[C@H]2[C@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is VWGIIEAFHBXIDR-NDGTYSDOSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-11-7-8-14-13(9-11)17(25,18(19,20)21)23(22-14)16(24)10-26-15-6-4-3-5-12(15)2/h3-6,11,13,25H,7-10H2,1-2H3/t11-,13-,17+/m1/s1.
What are the key properties of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone?
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 370.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 7187974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).